Mechanism of inhibition of SARS-CoV-2 M<sup>pro</sup> by <b>N3</b> peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity.

Arafet, Kemel; Serrano-Aparicio, Natalia; Lodola, Alessio; Mulholland, Adrian J; González, Florenci V; Swiderek, Katarzyna; Moliner, Vicent

Mechanism of inhibition of SARS-CoV-2 M^pro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity.

Arafet, Kemel; Serrano-Aparicio, Natalia; Lodola, Alessio; Mulholland, Adrian J; González, Florenci V; Swiderek, Katarzyna; Moliner, Vicent.

Arafet K; Departament de Química Física i Analítica, Universitat Jaume I 12071 Castelló Spain swiderek@uji.es moliner@uji.es.
Serrano-Aparicio N; Departament de Química Física i Analítica, Universitat Jaume I 12071 Castelló Spain swiderek@uji.es moliner@uji.es.
Lodola A; Dipartimento di Scienze degli Alimenti e del Farmaco, Università degli Studi di Parma Italy.
Mulholland AJ; Centre for Computational Chemistry, School of Chemistry, University of Bristol UK.
González FV; Departament de Química Inorgànica i Orgànica, Universitat Jaume I 12071 Castelló Spain.
Swiderek K; Departament de Química Física i Analítica, Universitat Jaume I 12071 Castelló Spain swiderek@uji.es moliner@uji.es.
Moliner V; Departament de Química Física i Analítica, Universitat Jaume I 12071 Castelló Spain swiderek@uji.es moliner@uji.es.

Chem Sci ; 12(4): 1433-1444, 2020 Nov 27.

Article en En | MEDLINE | ID: mdl-34163906

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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2020 Tipo del documento: Article

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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2020 Tipo del documento: Article